Summer School on Computational and Experimental Photoelectron Spectroscopy

28 Jul 2026, 08:45 → 30 Jul 2026, 21:30 Europe/Tallinn

Physicum A106 (Institute of Physics, University of Tartu)

 

 

SCE-PES 2026

We are pleased to announce that SCE-PES 2026 - a Summer School on Computational and Experimental Photoelectron Spectroscopy - will be held in Tartu, Estonia from July 28th to July 30th, 2026.

This school is primarily aimed at doctoral students and postdoctoral researchers interested in theoretical and/or experimental aspects of photoelectron spectroscopy, but masters students and experienced researchers are also welcome. The three-day programme of talks covers topics related to the measurement, interpretation, and simulation of photoelectron spectra, with an emphasis on core level XPS.

Combining theory and experiment into one event is a very deliberate choice. The analysis of XPS spectra can be challenging, and it is increasingly common to use first-principles simulations to guide the interpretation of experimental results. The purpose of this school is to prepare researchers for such investigations, by helping them understand the fundamentals, strengths, and limitations of both experimental and computational tools.

Registration is now open, and it will close when all places are filled. The audience is limited to 60 participants - register soon to reserve your spot!

SCE-PES 2026 is funded by the European Union via the Horizon Europe MSCA Staff Exchanges project BETTERXPS (project no. 101131173) - see xps.ut.ee/betterxps. We are also grateful to our sponsors Scienta Omicron AB and SPECS Surface Nano Analysis GmbH for their support!

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Tuesday 28 July

08:45 Registration and coffee

1 Experiment: introduction to XPS

Speaker: Prof. Anna Regoutz (University of Oxford)

2 Experiment: XPS instrumentation (1)

Speaker: Dr Ad Ettema (Scienta Omicron)

3 Experiment: XPS instrumentation (2)

Speaker: Dr Andreas Thissen (SPECS Surface Nano Analysis)

12:15 Lunch

4 Theory: introduction to DFT with a focus on surface species (1)

Speaker: Dr Lukas Hörmann (University of Vienna)

5 Theory: the Δ-Self-Consistent-Field method

Speaker: Dr J. Matthias Kahk (Institute of Physics, University of Tartu)

15:30 Coffee

6 Experiment: XPS and HAXPES

Speaker: Prof. Anna Regoutz (University of Oxford)

16:45 Poster session

Wednesday 29 July

7 Theory: introduction to DFT with a focus on surface species (2)

Speaker: Dr Lukas Hörmann (University of Vienna)

09:55 Coffee

8 Theory: the Δ-Self-Consistent-Field method (continued)

Speaker: Dr J. Matthias Kahk (Institute of Physics, University of Tartu)

9 Experiment: synchrotron radiation

Speaker: Prof. Marco Kirm (Institute of Physics, University of Tartu)

12:15 Lunch

10 Experiment: Auger processes and photofragmentation

Speaker: Dr Marta Berholts (University of Tartu)

11 Experiment: XPS combined with ion detection for deeper insight into photodynamics

Speaker: Prof. Edwin Kukk (University of Turku)

15:30 Coffee

12 From core to valence states: a comprehensive experimental and theoretical photoelectron spectroscopy study of proteinogenic amino acids

Amino acids (AAs) are fundamental building blocks of life. In the solid state, AAs are of considerable scientific and technological interest due to their widespread use in the food and pharmaceutical industries. Despite this, most spectroscopy studies focus on gas-phase species or surface adsorbates, while crystalline AAs remain underexplored, largely because of experimental challenges associated with radiation damage.

A detailed understanding of chemical bonding in solid-state AAs, encompassing both intra- and inter-molecular interactions, is nevertheless of great interest. Photoelectron spectroscopy provides access to this information, however, spectra are often complex and difficult to interpret. This motivates a combined experimental-theoretical approach, in which density functional theory (DFT) is used to calculate simulated spectra based on known crystal structures. Composed primarily of light elements, readily available in high purity and crystallinity, and exhibiting systematic variation in key chemical motifs, proteinogenic AAs constitute an ideal model system for validating the robustness of such an integrated experiment-theory framework.

Photoelectron spectroscopy measurements, including core, semi-core, and valence states, form the experimental basis with a particular focus on the mitigation of radiation damage. Calculated relative core binding energies show excellent agreement with experiment and enable reliable assignments. Projections of the density of states provide insight into the influence of local coordination and extended crystal structure, yielding a systematic understanding of the electronic structure and bonding in solid-state AAs.

This work presents a computationally efficient strategy for unlocking the information encoded in experimental photoelectron spectra and lays the foundation for a broader application of theory-assisted photoelectron spectroscopy.

Speaker: Shiyang (Ann) Lu

13 The ALD of HfO2 Using Ozone as a Co-Reactant

We investigated the effect ozone has on the ALD of HfO2 on top of Si substrates, where typically water has been used as a co-reactant. Curiously, despite the potential of ozone, we discovered that molecular oxygen is also a strong co-reactant. By varying temperature and following ambient pressure reactions in real time using PES, we distinguish the subtle contributions of O2 and O3 in ALD chemistry at the surface. This is the first use ozone together with the ALD setup at the SPECIES beamline of MAX IV in Lund, Sweden and promises increased opportunities for future users of the facility.

Speaker: Zephyr Rosenblod

14 Theoretical Simulations of Li-S Battery Materials and X-ray Spectroscopic Analysis

% TITLE
{\large{\bf Theoretical Simulations of Li-S Battery Materials and X-ray Spectroscopic Analysis} }
% AUTHORS
\vskip0.5\baselineskip{\bf \underline {Ayda Gholamhosseinian}$^{1}$, Michael Walter$^{1}$ }

% AFFILIATION
\vskip0.5\baselineskip{\em$^{1}$(Presenting author underlined) Freiburg Center for Interactive Materials and Bioinspired Technologies (FIT), University of Freiburg, Georges-Köhler-Allee 105, 79110 Freiburg, Germany.\
\end{center}

\noindent
% ABSTRACT
Lithium–sulfur (Li–S) batteries are promising candidates for energy storage systems due to having a high theoretical capacity (1675 mAh/g)\,\cite{marmorstein2000electrochemical, ji2010advances}, but also face some challenges, such as the polysulfide shuttle effect, which causes the battery capacity to decrease during charge and discharge cycling. There are different approaches to overcoming these challenges \,\cite{li2019comprehensive}, one way is to covalently bond sulfur chains to organic structures\,\cite{li2019comprehensive, simmonds2014inverse} such as Naphthalene Diimide (NDI), and N-methylpyrrolidone (NMP). This covalent C–S bonding not only anchors sulfur, reduces the shuttle effect, but also provides additional redox-active sites from the organic backbone. Furthermore, by controlling the sulfur chain length through inverse vulcanization, we can balance high capacity (longer chains) with improved cycling stability (shorter chains).

In the present study, to have a comprehensive picture of the electronic states, we simulate X-ray absorption spectroscopy (XAS), X-ray emission spectroscopy (XES), and resonant inelastic X-ray scattering (RIXS) with density functional theory (DFT) performed using the GPAW code\,\cite{mortensen2024gpaw, johnsen2025explicit}.
XAS probes unoccupied electronic states, while $\alpha$-XES corresponds to a core-to-core transition (S $2p \rightarrow 1s$). In contrast, $\beta$-XES involves valence-to-core transitions and therefore provides information on occupied valence states and is more sensitive to the chemical environment \,\cite{ribson2025}. XES spectra are usually measured in the non-resonant region at incident energies around 2800 eV\,\cite{qureshi2021,ribson2025}, much higher than the sulfur K-edge absorption energy of about 2470 eV.
In RIXS, the energy of incident and emitted photons is correlated, allowing us to study both occupied and unoccupied states, as well as provide information on sulfur species within complex chemical environments.
We compare our simulations to X-ray spectroscopy measurements from our experimental
collaborators.

Our calculations indicate that variations in the dihedral angle of the sulfur chains and changes in the S–S bond length lead to shifts in the core-excitation energies in the XAS spectra. This combined experimental–theoretical approach provides insight into structure–property relationships and supports the rational design of stable, high-capacity polymer-based cathodes for next-generation Li–S batteries.

Speaker: Ayda Gholamhosseinian (Freiburg Center for Interactive Materials and Bioinspired Technologies (FIT), University of Freiburg, Georges-K¨ohler-Allee 105, 79110 Freiburg, Germany.)

15 Microstructural evolution of CuO, WO3 and CuO-WO3 nanoparticles-based films studied by XPS

Interest in clean and sustainable technologies is rapidly growing and hydrogen is widely used in this field. With this development, more emphasis is placed on hydrogen gas sensors as hydrogen poses significant risks due to its explosive nature and flammability [1].
Structural parameters and surface properties plays a significant role in interaction of gas with sensor material [2]. Therefore, the nanoparticles of various materials are more and more explored.
To understand the surface evolution after annealing in the air we measured XRD, SEM and XPS of CuO, WO3 and CuWO nanoparticles-based films prepared by magnetron-based gas aggregation technique.

[1] P. S. Chauhan, S. Bhattacharya, Hydrogen gas sensing methods, materials, and approach to achieve parts per billion level detection: A review, Int. J. Hydrogen Energy. 44 (2019) 26076–26099. https://doi.org/10.1016/j.ijhydene.2019.08.052.

[2] H. Zhao, Y. Wang, Y. Zhou, Accelerating the Gas–Solid Interactions for Conductometric Gas Sensors: Impacting Factors and Improvement Strategies, Materials (Basel). 16 (2023). https://doi.org/10.3390/ma16083249.

Speaker: Michal Procházka (New Technologies Research Centre, University of West Bohemia in Pilsen, Univerzitní 8, 301 00 Pilsen, Czech Republic)

Thursday 30 July

16 Theory: The GW method

Speaker: Prof. Johannes Lischner (Imperial College London)

09:55 Coffee

17 Theory: The GW method (continued)

Speaker: Prof. Johannes Lischner (Imperial College London)

18 Experiment: Core level spectroscopy of liquids

Speaker: Prof. Olle Björneholm (Uppsala University)

12:15 Lunch

19 Theory: core level spectroscopy of surface species

Speaker: Prof. Reinhard Maurer (University of Vienna)

20 Theory: XPS of transition metal compounds (1)

Speaker: Dr Atsushi Hariki (Osaka Metropolitan University)

15:30 Coffee

21 Theory: XPS of transition metal compounds (2)

Speaker: Dr Atsushi Hariki (Osaka Metropolitan University)

22 Theory: core level satellites in XPS (remote talk)

Speaker: Prof. John Rehr (University of Washington)

18:45 Conference dinner